# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  CaO5SiTi titanite S06

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB5CD_mC32_15_e_e2f_e_a-001

# Last updated on 2024/08/01

data_Ca4O20Si4Ti4
_pd_phase_name Ca4O20Si4Ti4
_cell_length_a  6.5490000000
_cell_length_b  8.6950000000
_cell_length_c  7.0600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  113.8700000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Ti6 1.0000000000 0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Ti 4 a
Ca1 1.0000000000 0.0000000000 0.3323000000 0.2500000000  Biso 1.0 Ca 4 e
O2 1.0000000000 0.0000000000 0.0714000000 0.2500000000  Biso 1.0 O 4 e
Si5 1.0000000000 0.0000000000 0.6828000000 0.2500000000  Biso 1.0 Si 4 e
O3 1.0000000000 0.3145000000 0.0663000000 0.0898000000  Biso 1.0 O 8 f
O4 1.0000000000 0.8975000000 0.7893000000 0.3815000000  Biso 1.0 O 8 f
